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d500416690
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1st cleanup of results done
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2019-04-07 21:36:12 +02:00 |
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aec2656ac8
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More refs
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2019-04-07 15:01:05 +02:00 |
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6910fd8408
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adding references
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2019-04-07 14:41:14 +02:00 |
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0490f035c8
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2 extra comments
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2019-04-07 14:05:34 +02:00 |
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7fd4b7a0e0
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Starting modifying results
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2019-04-06 23:14:11 +02:00 |
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56adf9ddb6
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Theory OK for T2
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2019-04-06 21:38:53 +02:00 |
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035148a3a9
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Theory OK for T2
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2019-04-06 21:32:29 +02:00 |
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b294c14818
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refs
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2019-04-06 20:25:34 +02:00 |
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Emmanuel Giner
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c6b2f2cb76
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comments
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2019-04-06 16:40:57 +02:00 |
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7d46a0e403
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T2 almost happy
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2019-04-06 15:42:33 +02:00 |
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bfa23f48da
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theory
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2019-04-06 15:10:49 +02:00 |
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eeccf20717
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theory
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2019-04-06 14:41:48 +02:00 |
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4b7d5b035b
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theory
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2019-04-06 12:13:33 +02:00 |
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b4bea9bb87
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theory
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2019-04-06 11:47:48 +02:00 |
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99deb35b7c
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Tables and Figs OK
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2019-04-06 00:40:28 +02:00 |
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a56c43cc92
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commit b4 erase table
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2019-04-06 00:21:18 +02:00 |
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b3e7ff3b6b
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results
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2019-04-05 23:58:59 +02:00 |
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eginer
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61a118bc11
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-05 15:47:59 +02:00 |
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eginer
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26889d5691
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pouet
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2019-04-05 15:47:55 +02:00 |
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64b9f3ae10
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getting there
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2019-04-05 15:34:11 +02:00 |
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e142c34d2c
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getting there
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2019-04-05 15:23:07 +02:00 |
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6d60670292
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getting there
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2019-04-05 14:18:33 +02:00 |
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1a978d60a0
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LDA and PBE
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2019-04-05 14:01:17 +02:00 |
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f0eec872ca
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-05 12:21:58 +02:00 |
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412fab2084
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Bread on the board
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2019-04-05 12:21:37 +02:00 |
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Emmanuel Giner
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2b679ac766
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updated tab for C2
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2019-04-05 11:52:27 +02:00 |
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d99dac8be8
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Bread on the board
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2019-04-05 00:11:34 +02:00 |
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8db9a5f54d
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Done with valence
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2019-04-04 23:19:00 +02:00 |
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50b0f82a34
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Done with effective operator
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2019-04-04 22:39:40 +02:00 |
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d6399f5dde
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work in progress
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2019-04-04 21:57:12 +02:00 |
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1f3c11517e
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work in progress
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2019-04-04 21:53:32 +02:00 |
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eginer
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1c038ae2d4
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-04 18:08:36 +02:00 |
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eginer
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ea311c4337
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working on the manuscript
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2019-04-04 18:08:21 +02:00 |
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de40e4c6cf
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work in progress
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2019-04-04 17:59:12 +02:00 |
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eginer
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dfa28a56f2
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modifed manuscript
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2019-04-04 16:47:03 +02:00 |
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4fe079b2c2
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First page done
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2019-04-04 16:39:02 +02:00 |
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61047ab3b3
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First page done
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2019-04-04 16:37:29 +02:00 |
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eginer
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f8527ef341
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-04 16:09:39 +02:00 |
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eginer
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ea6320fac2
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updated table
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2019-04-04 16:09:35 +02:00 |
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1fa30f93af
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SI
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2019-04-04 15:14:31 +02:00 |
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eginer
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d1510cdfe5
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updated bib
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2019-04-04 15:06:30 +02:00 |
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eginer
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3ade4c1bad
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added Ref from Julien
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2019-04-04 15:03:36 +02:00 |
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96a6f4b625
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SI
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2019-04-04 13:43:22 +02:00 |
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ae3688f71d
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Intro 1st shot
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2019-04-03 22:57:09 +02:00 |
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10e74cf734
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Intro 1st shot
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2019-04-03 22:55:36 +02:00 |
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033b13935d
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Intro 1st shot
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2019-04-03 22:55:12 +02:00 |
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Emmanuel Giner
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9a7d98c0ec
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updated manuscript
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2019-04-03 17:34:31 +02:00 |
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Emmanuel Giner
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a788cbdf53
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updated manuscript
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2019-04-03 16:05:52 +02:00 |
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Emmanuel Giner
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c05a355335
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pouet
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2019-04-02 18:20:10 +02:00 |
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eginer
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4def99ccba
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updated manuscript
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2019-04-02 16:23:05 +02:00 |
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eginer
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1b5a13dd59
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updated manuscript
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2019-04-02 16:16:54 +02:00 |
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eginer
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e5036cbbfc
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updated
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2019-04-02 14:15:35 +02:00 |
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eginer
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94de9393e0
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added Li2.out BeH.out LiH.out Na2.out for mixed core in vqz
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2019-04-02 12:28:53 +02:00 |
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eginer
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660c637311
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finished table for manuscript
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2019-04-02 11:07:57 +02:00 |
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eginer
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73411105be
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updated manusript
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2019-04-01 14:04:58 +02:00 |
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Emmanuel Giner
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7c18cfb653
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updated manuscript
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2019-04-01 11:49:21 +02:00 |
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Emmanuel Giner
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b75a64e6ea
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added get_cc.sh
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2019-04-01 11:25:54 +02:00 |
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Emmanuel Giner
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98ba6ac4d0
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updated atomization energies
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2019-03-31 19:02:01 +02:00 |
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Emmanuel Giner
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261dad14fd
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updated manuscript
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2019-03-31 17:57:41 +02:00 |
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Emmanuel Giner
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88b5e14eab
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added data vqz
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2019-03-31 17:01:41 +02:00 |
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eginer
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981def21a3
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added extrapolated data and reorganized tab
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2019-03-29 13:38:44 +01:00 |
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eginer
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bfffa331cb
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entered data for N2 at CCSD(T) level for vdz and vtz
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2019-03-28 16:45:38 +01:00 |
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eginer
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694a342953
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added G2-srDFT.bib
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2019-03-28 15:14:31 +01:00 |
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Emmanuel Giner
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8179533cec
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updated manuscript
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2019-03-28 11:46:02 +01:00 |
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Emmanuel Giner
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49b3ea461a
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updated table
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2019-03-27 18:06:05 +01:00 |
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Emmanuel Giner
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02be2ba740
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updated Manuscript
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2019-03-27 16:36:44 +01:00 |
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Emmanuel Giner
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bf63ae8528
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added the g09_zmat_to_qp_create.py
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2019-03-26 14:03:27 +01:00 |
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Emmanuel Giner
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01427c87bd
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updated tex
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2019-03-25 20:02:28 +01:00 |
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Emmanuel Giner
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2156584d93
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updated manuscript
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2019-03-25 18:39:39 +01:00 |
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Emmanuel Giner
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5876f02a34
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valence only complementary functional
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2019-03-24 13:13:11 +01:00 |
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Emmanuel Giner
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883ead2ba1
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new pbe functional
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2019-03-24 12:33:32 +01:00 |
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Emmanuel Giner
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47540a1b82
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working on complementary functionals
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2019-03-24 01:10:51 +01:00 |
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Emmanuel Giner
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a93b7b43bb
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manuscript
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2019-03-23 20:36:51 +01:00 |
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Emmanuel Giner
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31e2137439
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added Makefile
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2019-03-23 20:27:26 +01:00 |
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Emmanuel Giner
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3a190567af
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updated data in tabular
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2019-03-23 20:27:05 +01:00 |
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eginer
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6b9efc448b
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beginning to write
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2019-03-22 16:56:42 +01:00 |
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eginer
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dc2368a6ae
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updated Manuscript
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2019-03-21 17:29:12 +01:00 |
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eginer
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f619747256
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updated Manuscript
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2019-03-21 16:55:21 +01:00 |
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eginer
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775facf4e8
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updated G2-srDFT.tex
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2019-03-21 16:27:59 +01:00 |
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eginer
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0f8d6f2da5
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added G2_CIPSI_VDZ_pbe.dat G2_CIPSI_VDZ_pbe_valence.dat
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2019-03-21 16:18:17 +01:00 |
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Emmanuel Giner
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fc2e8b2e7e
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modified F2
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2019-03-18 23:33:19 +01:00 |
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Emmanuel Giner
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304de116ba
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modified F2
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2019-03-18 23:29:47 +01:00 |
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05ba2e8a17
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tatable
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2019-03-18 15:17:17 +01:00 |
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0aaf7328e3
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tatable
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2019-03-18 14:54:18 +01:00 |
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Emmanuel Giner
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cc262e3d48
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updated v5z F2
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2019-03-17 00:34:12 +01:00 |
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Emmanuel Giner
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a3dadc4f7c
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updated pdf
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2019-03-17 00:18:56 +01:00 |
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Emmanuel Giner
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8efb1e3f73
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-03-17 00:10:49 +01:00 |
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eginer
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a2962ed550
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F2 of until VQZ
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2019-03-15 19:00:53 +01:00 |
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eginer
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785556ed33
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added G2_CIPSI_VDZ_PBE_valence.dat
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2019-03-15 16:30:46 +01:00 |
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eginer
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a491ffb731
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modified manuscript
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2019-03-15 15:54:09 +01:00 |
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Emmanuel Giner
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6a8a4a4a72
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corrected PBE for C2
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2019-03-15 10:52:00 +01:00 |
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eginer
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49bf9b0e88
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data_HF_PBE_VTZ is OK
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2019-03-13 17:34:44 +01:00 |
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eginer
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c9be3e2cec
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added G2_CIPSI_VDZ_PBE.dat G2_CIPSI_VDZ_PBE_valence.dat
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2019-03-06 17:18:56 +01:00 |
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eginer
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38ec202be1
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data with no bugs :)
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2019-03-01 18:44:19 +01:00 |
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Emmanuel Giner
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e904673df2
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added tab for C2
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2019-02-28 13:00:33 +01:00 |
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Pierre-Francois Loos
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813602bcf6
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Initial commit
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2018-12-04 15:15:01 +01:00 |
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